(2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol

C38H59BrO3Si — CID 24897376

About (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol

(2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol (PubChem CID 24897376) has the molecular formula C38H59BrO3Si and a molecular weight of 671.88 g/mol. Its IUPAC name is (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
• PubChem CID: 24897376
• Molecular Formula: C38H59BrO3Si
• Molecular Weight: 671.88 g/mol
• Exact Mass: 670.34
• IUPAC Name: (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
• SMILES: CC(C)[Si](OC[C@]1(C)[C@@H]([C@@H](O[C@@H](C)C[C@H](C)O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C38H59BrO3Si/c1-25(2)43(26(3)4,27(5)6)41-24-38(10)34(36(30-14-12-11-13-15-30)42-29(8)22-28(7)40)20-21-37(9)33-18-17-32(39)23-31(33)16-19-35(37)38/h11-15,17-18,23,25-29,34-36,40H,16,19-22,24H2,1-10H3/t28-,29-,34+,35+,36-,37+,38+/m0/s1
• InChIKey: FFJBEXLCMYXWRM-SLJZFWARSA-N
• XLogP: 10.79
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?

The IUPAC name of (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol (CID 24897376) is (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol.

What is the SMILES notation for (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?

The canonical SMILES for (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol is CC(C)[Si](OC[C@]1(C)[C@@H]([C@@H](O[C@@H](C)C[C@H](C)O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12)(C(C)C)C(C)C.

What is the InChIKey of (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?

The InChIKey is FFJBEXLCMYXWRM-SLJZFWARSA-N. The full InChI is InChI=1S/C38H59BrO3Si/c1-25(2)43(26(3)4,27(5)6)41-24-38(10)34(36(30-14-12-11-13-15-30)42-29(8)22-28(7)40)20-21-37(9)33-18-17-32(39)23-31(33)16-19-35(37)38/h11-15,17-18,23,25-29,34-36,40H,16,19-22,24H2,1-10H3/t28-,29-,34+,35+,36-,37+,38+/m0/s1.

What are the key properties of (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?

(2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol has a molecular weight of 671.88 g/mol, XLogP of 10.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol is sourced from PubChem (CID 24897376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).